1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one

C18H21ClFN5O4 — CID 19536100

IUPAC1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
SMILESCOc1nn(C(C)C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21ClFN5O4/c1-12(24-11-16(25(27)28)17(21-24)29-2)18(26)23-7-5-22(6-8-23)10-13-3-4-14(20)9-15(13)19/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKeyDQFRUHDRQYWSQS-UHFFFAOYSA-N
MW425.85 g/mol
LogP2.50
Rot. Bonds6

About 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one

1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one (PubChem CID 19536100) has the molecular formula C18H21ClFN5O4 and a molecular weight of 425.85 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
PubChem CID19536100
Molecular FormulaC18H21ClFN5O4
Molecular Weight425.85 g/mol
Exact Mass425.13
IUPAC Name1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
SMILESCOc1nn(C(C)C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21ClFN5O4/c1-12(24-11-16(25(27)28)17(21-24)29-2)18(26)23-7-5-22(6-8-23)10-13-3-4-14(20)9-15(13)19/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKeyDQFRUHDRQYWSQS-UHFFFAOYSA-N
XLogP2.50
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
CID 19536109
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
CID 19536602
(2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119853350
1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19536375
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19536370
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536441
2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 19536119
1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
CID 19536122
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528143
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-chloro-5-nitro-1H-pyrazol-3-yl)methanone
CID 135747979
2-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19504583
1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
CID 19536121

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one (CID 19536100) is 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one is COc1nn(C(C)C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is DQFRUHDRQYWSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O4/c1-12(24-11-16(25(27)28)17(21-24)29-2)18(26)23-7-5-22(6-8-23)10-13-3-4-14(20)9-15(13)19/h3-4,9,11-12H,5-8,10H2,1-2H3.
What are the key properties of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one?
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 425.85 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 19536100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).